Fig. 8: The implementation of PES calculation.
From: Accurate and efficient molecular dynamics based on machine learning and non von Neumann architecture
Six modules (i.e., M1, M2, M3, M4, M5, and M6) are used to implement the forward propagation calculation (a) from the chemical species Zi and {Zj} and relative coordinates {Rji} to the energy Ei as Section Energy calculation. The backward propagation (b) of modules is employed to calculate the component of force {Fji} and virial {Vji} as Sectioin Force and virial calculation. Each module can be divided into three submodules (c): FP, BP, and FIFO, where FP and BP are used to implement the calculation of forward propagation and backward propagation, respectively; FIFO is employed to transmit data from FP to BP.
